3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one

C17H22N2O — CID 64732303

IUPAC3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one
SMILESCC1CC(C)CC(Nc2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C17H22N2O/c1-11-7-12(2)9-14(8-11)18-16-10-13-5-3-4-6-15(13)17(20)19-16/h3-6,10-12,14H,7-9H2,1-2H3,(H2,18,19,20)
InChIKeyNVWMQBRLVMNEQE-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.76
Rot. Bonds2

About 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one

3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one (PubChem CID 64732303) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one
PubChem CID64732303
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one
SMILESCC1CC(C)CC(Nc2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C17H22N2O/c1-11-7-12(2)9-14(8-11)18-16-10-13-5-3-4-6-15(13)17(20)19-16/h3-6,10-12,14H,7-9H2,1-2H3,(H2,18,19,20)
InChIKeyNVWMQBRLVMNEQE-UHFFFAOYSA-N
XLogP3.76
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one (CID 64732303) is 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one is CC1CC(C)CC(Nc2cc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one?
The InChIKey is NVWMQBRLVMNEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-11-7-12(2)9-14(8-11)18-16-10-13-5-3-4-6-15(13)17(20)19-16/h3-6,10-12,14H,7-9H2,1-2H3,(H2,18,19,20).
What are the key properties of 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one?
3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one has a molecular weight of 270.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohexyl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 64732303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).